N-[(3S,4R)-4-propyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 482326
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1nc2n(n1)cccn2
• InChI: InChI=1S/C15H20N6O2/c1-3-5-11-8-20(9-12(11)17-10(2)22)14(23)13-18-15-16-6-4-7-21(15)19-13/h4,6-7,11-12H,3,5,8-9H2,1-2H3,(H,17,22)/t11-,12-/m1/s1
• InChIKey: CBMODACQYSNGFZ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-propyl-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.082475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6978642
• LogD (pH = 7.4): 0.69786423
• Log P: 0.69786423
• 摩尔折射率: 95.7162 cm^3
• 极化性: 31.494783 Å^3
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.07
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 4